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1 | ! This file contains enyreg
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2 | !
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3 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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4 | ! Jan H. Meinke, Sandipan Mohanty
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5 | ! *******************************
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6 | real*8 function enyreg(nml)
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7 |
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8 | ! ----------------------------------------------------
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9 | !
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10 | ! PURPOSE: sum( ( R_i - R^ref_j )**2 )
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11 | !
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12 | ! with: R_i - atom position i in SMMP structure
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13 | ! R^ref_j - corresponding atom j in PDB str.
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14 | !
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15 | ! CALLS: none
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16 | !
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17 | ! ----------------------------------------------------
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18 |
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19 | include 'INCL.H'
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20 | include 'INCP.H'
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21 |
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22 |
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23 | double precision eny
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24 |
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25 | integer i, nml, j
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26 |
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27 | eny = 0.d0
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28 |
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29 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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30 |
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31 | j=ixatp(i)
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32 | if (j.gt.0) then ! corresp. atom in ref. structure
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33 |
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34 | eny = eny + (xat(i)-xatp(j))**2+(yat(i)-yatp(j))**2+
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35 | & (zat(i)-zatp(j))**2
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36 | endif
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37 | enddo ! atoms
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38 |
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39 | enyreg = eny
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40 |
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41 | return
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42 | end
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43 |
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